Information card for entry 7015860

Structure parameters

• Formula: C7 H15 Cl3 N5 O P3
• Calculated formula: C7 H15 Cl3 N5 O P3
• SMILES: C1CCOP2(=NP(=NP(=N2)(Cl)Cl)(N2CCCC2)Cl)N1
• Title of publication: Competitive formation of cis and trans derivatives in the nucleophilic substitution reactions of cyclophosphazenes having a mono-spiro P-NHR group.
• Authors of publication: Beşli, Serap; Coles, Simon J.; Davies, David B.; Kılıç, Adem; Okutan, Elif; Shaw, Robert A.; Eçik, Esra Tanrıverdi; Çiftçi, Gönül Yenilmez
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 4959 - 4969
• a: 12.7916 ± 0.0004 Å
• b: 17.622 ± 0.0005 Å
• c: 15.4171 ± 0.0004 Å
• α: 90°
• β: 114.007 ± 0.002°
• γ: 90°
• Cell volume: 3174.6 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No